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Quickly find freely available drug and population models in our PBPK model repository.

The models provided have been collated from published examples which authors have shared in our Published Model Collection or developed as part of various global health projects in our Global Health Collection. This search facility searches both model collections simultaneously.

To contribute published user compound and/or population files, upload your files here: Upload Model Files

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Found 9 Matches

Quinine

Model Files Publication

Brand Name(s) include: Qualaquin

Disease: Malaria

Drug Class: Antimalarials

Date Updated: 2021

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Minimal PBPK (Method 1)
Route of Elimination	CYP3A4 (fm = 0.50); renal clearance (fe = 0.1)
Perpetrator DDI	CYP2D6 Inhibitor
Validation	Three clinical studies describing Quinine PK were identified for model verification. Three clinical DDI studies where quinine was the victim of CYP-mediated DDIs were used to verify the PBPK model. All studies were well recovered with simulated Cmax and AUC GMRs within 1.5-fold of the observed
Limitations	The Simcyp quinine PBPK model was able to recover interactions CYP3A inducers and inhibitors with reasonable accuracy. Verification needed for perpetrator DDI assessment as literature data is unavailable at this time.
Updates in V19	Updated in vitrodata fup: 0.199 -> 0.37 Caco-2 A -> B Permeability: 70 x 10-6 cm/s -> 39 x 10-6 cm/s Propranolol reference Permeability: 101 x 10-6 cm/s -> 45 x 10-6 cm/s Minimal PBPK with Vss predicted through Method 1 Updated retrograde clearance

Search Score: 2

Velpatasvir_RES_V21R1_Simcyp_20230615

Model Files Publication

Prepared: June 2023 The RES-Velpatasvir_V21 model has been developed primarily as inhibitor of hepatic OATP1B1 and OATP1B3, and intestinal BCRP using the New GI physiology in Simcyp V21 with altered GI tract population inputs that became default in V22. There are limited PK and DDI studies available for Velpatasvir and it is generally used in a fixed dose combination using 100 mg Velpatasvir. Thus, the Velpatasvir file is a Fit-for-purpose PBPK model for 50 mg to 100 mg QD. The Rosuvastatin DDI is a 100 mg QD study. Example workspaces for Velpatasvir PK and the DDI with Rosuvastatin are attached. The BCRP component of Rosuvastatin (V21 using the New GI physiology) was optimised using Eltrombopag and then verified with other BCRP-Inhibitors available on the members area or within the Simcyp Simulator, see attached ‘BCRP-Inhibitor V21’ document for details.

Search Score: 1

Nevirapine

Model Files Publication

Brand Name: Viramune

Disease: HIV

Drug Class: non-nucleoside reverse transcriptase inhibitor

Version: 21

Date Updated: March 2024

The model at-a-glance

Absorption Model	First order
Volume of Distribution Details	Full PBPK (Method 2)
Route of Elimination	CYP2B6 = 35%; CYP2D6 = 12%; CYP3A4 = 45%; Additional HLM = 5%; Renal Clearance 3% at steady state
Perpetrator DDI	CYP2B6 Induction CYP3A4 Induction
Validation	The refined model was able to recover clinically observed concentration-time profiles of nevirapine following single and multiple dosing. Four clinical DDI studies where nevirapine was administered with either fluconazole, rifampin, or itraconazole were used to verify the PBPK model of nevirapine as a victim. In comparison of predicted vs. observed AUC, 100% of the studies were within 1.25-fold. Two clinical DDI studies where nevirapine was administered with either itraconazole or quinidine were used to verify the PBPK model of nevirapine as a perpetrator. In comparison of predicted vs. observed AUC, 100% of the studies were within 1.5-fold.
Limitations	There are no DDI studies where nevirapine was given as a single dose and so it is not possible to verify fm of CYP2B6 and CYP3A4 for a single dose. There is no independent DDI study to verify induction of CYP2B6.

Search Score: 1

Rofecoxib_V18R1_LongIslandUniversity_20210119

Model Files Publication

This is a compound file for rofecoxib - a mechanism based inhibitor of CYP1A2. The input values for the Rofecoxib PBPK model are listed in table 2 of the publication. The file uses a User input for fa and ka with a CV of 30% for each, a predicted fugut of 0.066 and a predicted Qgut of 16.271 L/h. Competitive CYP1A2 Inhibition with a Ki of 2.25 µM and fumic of 0.88 is also included in the file.

Search Score: 1

Search the PBPK Model Repository

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Quinine

The model at-a-glance

Velpatasvir_RES_V21R1_Simcyp_20230615

Nevirapine

The model at-a-glance

Rofecoxib_V18R1_LongIslandUniversity_20210119

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